(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C24H19F3N2O4 — CID 68682810

IUPAC(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESC=CC(O)(C=C)[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C24H19F3N2O4/c1-3-23(32,4-2)20-13-29(22(31)33-20)15-10-9-14-11-19(28-21(30)17(14)12-15)16-7-5-6-8-18(16)24(25,26)27/h3-12,20,32H,1-2,13H2,(H,28,30)/t20-/m0/s1
InChIKeyKKNHHEAKSSZPFM-FQEVSTJZSA-N
MW456.42 g/mol
LogP4.64
Rot. Bonds5

About (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 68682810) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID68682810
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESC=CC(O)(C=C)[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C24H19F3N2O4/c1-3-23(32,4-2)20-13-29(22(31)33-20)15-10-9-14-11-19(28-21(30)17(14)12-15)16-7-5-6-8-18(16)24(25,26)27/h3-12,20,32H,1-2,13H2,(H,28,30)/t20-/m0/s1
InChIKeyKKNHHEAKSSZPFM-FQEVSTJZSA-N
XLogP4.64
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 68682810) is (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is C=CC(O)(C=C)[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is KKNHHEAKSSZPFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-3-23(32,4-2)20-13-29(22(31)33-20)15-10-9-14-11-19(28-21(30)17(14)12-15)16-7-5-6-8-18(16)24(25,26)27/h3-12,20,32H,1-2,13H2,(H,28,30)/t20-/m0/s1.
What are the key properties of (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 456.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68682810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).